CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32906 (10428)

Formula C₂₀H₂₆O₅

MW 346.42

InChIKey QQRSSHFHXYSOMF-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 3.1397

PSA 91.67

MR 92.2876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.89693

PM7_Total_Energy_ev -4284.88156

PM7_Electronic_Energy_ev -38107.5469

PM7_Dipole_Debye 3.12169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.958

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 316.84

PM7_COSMO_Volue_cubic_ang 416.42

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 9.958

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 2.146297625885506

OPENEYE_Name (1~{R},2~{S},3~{S},4~{R},8~{R},9~{R},12~{R})-8-formyl-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

SMILES C1(=C)CC23CC1CCC2C4(CCCC(C4C3C(=O)O)(C(=O)O)C)C=O

Canonical_SMILES O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@H](C3)C(=C)C2)C(=O)O)(C)C(=O)O

InChI 1/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:2,20,7,8,9,11,10,6,12,3,1,13,15,14,16,4,5,18,17,19,21,22,24,23,25/E:(22,23)(24,25)/F:2,20,7,8,9,11,10,6,12,3,1,13,15,14,16,4,5,18,17,19,21,24,22,25,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;s7;s7;;s1s8s12;s4;s9;s14;s3s10s15s16;s5s11s16;s6s12s14s15;s18;d3;d4;d5;s4;s5;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s24;s25;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-.099,1.0079,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.5155,4.6988,0;-.0174,3.8317,0;.7159,1.5957,0;;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-.908,.4202,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3578,.8045,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.8368,2.0809,0;1.2146,1.5598,0;.3585,-.3485,0;-.2814,-.4133,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.0182,2.9114,0;-1.4535,1.1618,0;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;-3.9591,.0497,0;-2.976,-.303,0;

Duplicates ChEBI32906

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32906.sdf

Formula	C₂₀H₂₆O₅
MW	346.42
InChIKey	QQRSSHFHXYSOMF-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	3.1397
PSA	91.67
MR	92.2876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.89693
PM7_Total_Energy_ev	-4284.88156
PM7_Electronic_Energy_ev	-38107.5469
PM7_Dipole_Debye	3.12169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.958
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	316.84
PM7_COSMO_Volue_cubic_ang	416.42
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	9.958
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	2.146297625885506
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},8~{R},9~{R},12~{R})-8-formyl-4-methyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
SMILES	C1(=C)CC23CC1CCC2C4(CCCC(C4C3C(=O)O)(C(=O)O)C)C=O
Canonical_SMILES	O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@H](C3)C(=C)C2)C(=O)O)(C)C(=O)O
InChI	1/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:2,20,7,8,9,11,10,6,12,3,1,13,15,14,16,4,5,18,17,19,21,22,24,23,25/E:(22,23)(24,25)/F:2,20,7,8,9,11,10,6,12,3,1,13,15,14,16,4,5,18,17,19,21,24,22,25,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;s8;s7;s7;;s1s8s12;s4;s9;s14;s3s10s15s16;s5s11s16;s6s12s14s15;s18;d3;d4;d5;s4;s5;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s24;s25;/rC:-2.4639,4.3375,0;-3.2864,4.9063,0;-.099,1.0079,0;-2.7099,.485,0;-1.9154,.4876,0;-2.4689,3.333,0;.8171,.5907,0;-.5155,4.6988,0;-.0174,3.8317,0;.7159,1.5957,0;;-.9204,3.7714,0;-1.5201,4.6988,0;-1.8377,2.0022,0;-.5155,2.9629,0;-1.0205,1.4119,0;-.2034,2.0024,0;-.9181,.4145,0;-1.5256,2.9629,0;-1.3487,-1.2817,0;-.908,.4202,0;-2.2083,-.3801,0;-2.3508,1.3878,0;-3.7099,.4832,0;-2.4774,-.3396,0;-3.7383,4.6924,0;-3.2457,5.4047,0;.3578,.8045,0;-2.593,2.8487,0;-2.9648,3.3968,0;1.2982,.7267,0;1.0349,.1406,0;-.602,5.1913,0;-.0454,4.8691,0;.3658,4.1529,0;.366,3.5108,0;.8368,2.0809,0;1.2146,1.5598,0;.3585,-.3485,0;-.2814,-.4133,0;-.5354,4.0905,0;-.5582,3.4267,0;-1.611,5.1905,0;-2.2947,2.2051,0;-.0182,2.9114,0;-1.4535,1.1618,0;-.8641,-1.4047,0;-1.4717,-1.7663,0;-1.8333,-1.1587,0;-3.9591,.0497,0;-2.976,-.303,0;
Duplicates	ChEBI32906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32906.sdf